(2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

C14H18FNO — CID 134399594

IUPAC(2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESCC1CO[C@@H]([C@@H]2CCCN2)c2ccc(F)cc21
InChIInChI=1S/C14H18FNO/c1-9-8-17-14(13-3-2-6-16-13)11-5-4-10(15)7-12(9)11/h4-5,7,9,13-14,16H,2-3,6,8H2,1H3/t9?,13-,14+/m0/s1
InChIKeyCCUGUZSKZGHPJZ-VOPCEASESA-N
MW235.30 g/mol
LogP2.75
Rot. Bonds1

About (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

(2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (PubChem CID 134399594) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
PubChem CID134399594
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESCC1CO[C@@H]([C@@H]2CCCN2)c2ccc(F)cc21
InChIInChI=1S/C14H18FNO/c1-9-8-17-14(13-3-2-6-16-13)11-5-4-10(15)7-12(9)11/h4-5,7,9,13-14,16H,2-3,6,8H2,1H3/t9?,13-,14+/m0/s1
InChIKeyCCUGUZSKZGHPJZ-VOPCEASESA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456753
(2S)-2-(2,5-difluorophenyl)pyrrolidine
CID 7176288
8-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84718205
2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456666
2-(7-fluoro-3,4-dihydro-2H-chromen-3-yl)pyrrolidine
CID 105477601
CID 174947937
CID 174947937
(2S)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine
CID 55277653
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]pyrrolidine
CID 53238282
4-fluoro-2-pyrrolidin-2-ylphenol
CID 55283497
(2R)-2-(2,5-difluorophenyl)-5-methyloxan-3-amine
CID 144959237
(2S)-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidine
CID 66519451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The IUPAC name of (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (CID 134399594) is (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The canonical SMILES for (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is CC1CO[C@@H]([C@@H]2CCCN2)c2ccc(F)cc21.
What is the InChIKey of (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The InChIKey is CCUGUZSKZGHPJZ-VOPCEASESA-N. The full InChI is InChI=1S/C14H18FNO/c1-9-8-17-14(13-3-2-6-16-13)11-5-4-10(15)7-12(9)11/h4-5,7,9,13-14,16H,2-3,6,8H2,1H3/t9?,13-,14+/m0/s1.
What are the key properties of (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
(2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine has a molecular weight of 235.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-6-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is sourced from PubChem (CID 134399594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).